VHEGEN: A vibronic Hamiltonian expansion generator for trigonal and tetragonal polyatomic systems. - Robert A. Lang; Riley J. Hickman; Tao Zeng (Comput. Phys. Commun., 2020)

Assigning Confidence to Molecular Property Prediction. - AkshatKumar Nigam; Robert Pollice; Matthew F. D. Hurley; Riley J. Hickman; Matteo Aldeghi; Naruki Yoshikawa; Seyone Chithrananda; Vincent A. Voelz; Alán Aspuru-Guzik (CoRR, 2021)

Gemini: Dynamic Bias Correction for Autonomous Experimentation and Molecular Simulation. - Riley J. Hickman; Florian Häse; Loïc M. Roch; Alán Aspuru-Guzik (CoRR, 2021)

Golem: An algorithm for robust experiment and process optimization. - Matteo Aldeghi; Florian Häse; Riley J. Hickman; Isaac Tamblyn; Alán Aspuru-Guzik (CoRR, 2021)

Olympus: a benchmarking framework for noisy optimization and experiment planning. - Florian Häse; Matteo Aldeghi; Riley J. Hickman; Loïc M. Roch; Melodie Christensen; Elena Liles; Jason E. Hein; Alán Aspuru-Guzik (Mach. Learn. Sci. Technol., 2021)

Bayesian optimization with known experimental and design constraints for chemistry applications. - Riley J. Hickman; Matteo Aldeghi; Florian Häse; Alán Aspuru-Guzik (CoRR, 2022)

Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS. - Gary Tom; Riley J. Hickman; Aniket Zinzuwadia; Afshan Mohajeri; Benjamín Sánchez-Lengeling; Alán Aspuru-Guzik (CoRR, 2022)